logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01857678

 MMsINC code: MMs02828375
Type: Neutral
Formula: C15H18N4
SMILES:   n1-2c(ncc1)CC(=Nc1c-2cccc1)N(CC)CC
InChI:   InChI=1/C15H18N4/c1-3-18(4-2)15-11-14-16-9-10-19(14)13-8-6-5-7-12(13)17-15/h5-10H,3-4,11H2,1-2H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=63.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.337 g/mol  logS: -2.56795  SlogP: 2.80017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208578  Sterimol/B1: 1.97689  Sterimol/B2: 3.40666  Sterimol/B3: 6.09606
  Sterimol/B4: 7.23424  Sterimol/L: 12.5123 
 
 Surface and Volume Properties
  Accessible surface: 486.263  Positive charged surface: 334.952  Negative charged surface: 151.311  Volume: 261
  Hydrophobic surface: 391.888  Hydrophilic surface: 94.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02828376
PUBCHEM-ZINC01857678